A variationally calculated room temperature line-list for H2O2

Abstract

A room temperature line list for hydrogen peroxide is computed using a high level ab initio potential energy surface by Małyszek and Koput (2013) with a small adjustment of the equilibrium geometry and height of the torsional barrier and a new ab initio dipole moment surface (CCSD(T)-f12b/aug-cc-pv(T+d)Z). In order to improve further the ab initio accuracy, the vibrational band centers were shifted to match experimental values when available. The line list covers the wavenumber region up to 8000cm−1 with the rotational excitations J⩽40. Room temperatures synthetic spectra of H2O2 are generated and compared to the spectra from the HITRAN and PNNL-IR databases showing good agrement.